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- Double-bond stereo
(5Z)-5-{[2,5-Dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene}-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
Cc1ccc(cc1)n2c(cc(c2C)/C=C\3/C(=O)NC(=O)N(C3=O)c4ccc(cc4)C)C
InChI=1S/C25H23N3O3/c1-15-5-9-20(10-6-15)27-17(3)13-19(18(27)4)14-22-23(29)26-25(31)28(24(22)30)21-11-7-16(2)8-12-21/h5-14H,1-4H3,(H,26,29,31)/b22-14-
VUFYQISVNGEIDQ-HMAPJEAMSA-N
CSID:870319, http://www.chemspider.com/Chemical-Structure.870319.html (accessed 02:48, Jun 12, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 748.02 (Adapted Stein & Brown method) Melting Pt (deg C): 328.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-018 (Modified Grain method) Subcooled liquid VP: 8.5E-015 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.2754 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.07E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.203E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -17.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7694 Biowin2 (Non-Linear Model) : 0.3649 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9860 (months ) Biowin4 (Primary Survey Model) : 2.9771 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2720 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5834 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.13E-012 Pa (8.5E-015 mm Hg) Log Koa (Koawin est ): 22.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.65E+006 Octanol/air (Koa) model: 3.25E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.1893 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.407E+005 Log Koc: 5.148 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.873 (BCF = 745.7) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 8.07E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.475E+016 hours (6.147E+014 days) Half-Life from Model Lake : 1.609E+017 hours (6.706E+015 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.87e-005 1.11 1000 Water 7.35 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 10 1.3e+004 0 Persistence Time: 3.17e+003 hr
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